GENERAL INFO
| Title: | /PFPeS/Pathway_III/Intermediate Pathway_III_Intermediate |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/472056 |
| Program: | Orca 6.0.0 - RELEASE |
| Author: | Lemmens, Shannon |
| Formula: | C5F11O3S |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( B3LYP ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | -1 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | F4 | 1.381896 |
| C1 | S17 | 1.930522 |
| C1 | C5 | 1.550049 |
| C1 | C2 | 1.553256 |
| C2 | F11 | 1.371623 |
| C2 | C6 | 1.576316 |
| C2 | F10 | 1.347941 |
| F3 | C8 | 1.330228 |
| C5 | F12 | 1.339450 |
| C5 | F13 | 1.334260 |
| C5 | F14 | 1.356609 |
| C6 | C8 | 1.562434 |
| C6 | F7 | 1.335453 |
| C6 | F9 | 1.357302 |
| C8 | F15 | 1.345525 |
| C8 | F16 | 1.339474 |
| S17 | O19 | 1.449713 |
| S17 | O18 | 1.450424 |
| S17 | O20 | 1.447732 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1912.77384443741516 | Eh |
| Nuclear Repulsion | 2316.37070734651161 | Eh |
| Electronic Energy | -4229.14454762274818 | Eh |
| One Electron Energy | -7292.50384150067839 | Eh |
| Two Electron Energy | 3063.35929387793021 | Eh |
| Potential Energy | -3819.82304573241618 | Eh |
| Kinetic Energy | 1907.04920129500124 | Eh |
| Virial Ratio | 2.00300183295666 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| -1 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 4.638062973 | -6.668188001 | -2.030125029 |
| y | 6.849883127 | -9.289237780 | -2.439354652 |
| z | 0.343548689 | -0.382743160 | -0.039194472 |
| μ [Debye] | 8.067314067 |
Frontier orbitals
Spin UP orbitals
All Homo/Lumo range:Spin DOWN orbitals
All Homo/Lumo range:Final results
| Total Energy | -1912.77384444 | Eh |
| Dispersion correction | -0.04067972 | Eh |
| Final Single Point Energy | -1912.81451606 | Eh |
| Nuclear Repulsion | 2316.37070735 | Eh |
| Zero point vibrational energy | 0.07584847 | Eh |
| <S^2> | 0 | (expected value: 0) |
| Total enthalpy | -1912.71952004 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.02699498 | Eh |
| Rotational entropy | 0.01593926 | Eh |
| Translational entropy | 0.02064181 | Eh |
| Final entropy | 0.06357605 | Eh |
| Final Gibbs free energy | -1912.78309445 | Eh |
Report data
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